N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C28H31ClF2N6O3 — CID 139377707

About N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 139377707) has the molecular formula C28H31ClF2N6O3 and a molecular weight of 573.04 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 139377707
• Molecular Formula: C28H31ClF2N6O3
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.21
• IUPAC Name: N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@H](F)C[C@@H]1C
• InChI: InChI=1S/C28H31ClF2N6O3/c1-6-26(38)34-21-12-22(24(40-5)13-23(21)37-14-16(30)9-15(37)2)35-27-32-8-7-25(36-27)33-20-11-18(29)19(31)10-17(20)28(3,4)39/h6-8,10-13,15-16,39H,1,9,14H2,2-5H3,(H,34,38)(H2,32,33,35,36)/t15-,16+/m0/s1
• InChIKey: XIILVPVPDIJNGR-JKSUJKDBSA-N
• XLogP: 6.05
• TPSA: 111.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 139377707) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3cc(Cl)c(F)cc3C(C)(C)O)n2)c(OC)cc1N1C[C@H](F)C[C@@H]1C.

What is the InChIKey of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XIILVPVPDIJNGR-JKSUJKDBSA-N. The full InChI is InChI=1S/C28H31ClF2N6O3/c1-6-26(38)34-21-12-22(24(40-5)13-23(21)37-14-16(30)9-15(37)2)35-27-32-8-7-25(36-27)33-20-11-18(29)19(31)10-17(20)28(3,4)39/h6-8,10-13,15-16,39H,1,9,14H2,2-5H3,(H,34,38)(H2,32,33,35,36)/t15-,16+/m0/s1.

What are the key properties of N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 573.04 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 139377707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).